5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C24H25N5O — CID 90823688

IUPAC5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CC(C)(C)c1ccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C24H25N5O/c1-5-24(3,4)18-12-10-17(11-13-18)22-27-23-26-19(14-21(30)29(23)28-22)15-25-20-9-7-6-8-16(20)2/h5-14,25H,1,15H2,2-4H3,(H,26,27,28)
InChIKeyOKDZZMCSAGENGZ-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.47
Rot. Bonds6

About 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 90823688) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID90823688
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESC=CC(C)(C)c1ccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C24H25N5O/c1-5-24(3,4)18-12-10-17(11-13-18)22-27-23-26-19(14-21(30)29(23)28-22)15-25-20-9-7-6-8-16(20)2/h5-14,25H,1,15H2,2-4H3,(H,26,27,28)
InChIKeyOKDZZMCSAGENGZ-UHFFFAOYSA-N
XLogP4.47
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 90823688) is 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is C=CC(C)(C)c1ccc(-c2nc3nc(CNc4ccccc4C)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OKDZZMCSAGENGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-5-24(3,4)18-12-10-17(11-13-18)22-27-23-26-19(14-21(30)29(23)28-22)15-25-20-9-7-6-8-16(20)2/h5-14,25H,1,15H2,2-4H3,(H,26,27,28).
What are the key properties of 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylanilino)methyl]-2-[4-(2-methylbut-3-en-2-yl)phenyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90823688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).